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Thiobarbituric Acid
CAS: 504-17-6 | C4H4N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
504-17-6
Molecular Formula:
C4H4N2O2S
Molecular Mass:
144.15 g/mol
Names and Synonyms:
Thiobarbituric Acid
4,6(1H,5H)-Pyrimidinedione, dihydro-2-thioxo-
Barbituric acid, 2-thio-
Dihydro-2-thioxo-4,6(1H,5H)-pyrimidinedione
2-Thiobarbituric acid
Thiobarbituric acid
2-Mercapto-4,6-dihydroxypyrimidine
2-Thio-4,6-dioxypyrimidine
Bathyran
2-Mercaptobarbituric acid
Austranal
2-Mercaptopyrimidine-4,6-diol
4,6-Dihydroxy-2-mercaptopyrimidine
Hexahydropyrimidine-4,6-dione-2-thione
1,2,3,4,5,6-Hexahydro-4,6-dioxopyrimidine-2-thione
NSC 4733
2-Thiopyrimidine-4,6-diol
2-Thioxodihydropyrimidine-4,6(1H,5H)-dione
2-Thioxo-dihydro-pyrimidine-4,6-dione
2-Thioxopyrimidine-4,6-dione
2-Mercaptopyrimidine-4,6(1H,5H)-dione
2-Sulfanyl-1,4,5,6-tetrahydropyrimidine-4,6-dione
2-Sulfanylidene-1,3-diazinane-4,6-dione
Identifiers:
SMILES:
OC1=NC(=S)N=C(O)C1
InChI:
InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
Key Properties
Melting Point
245 °C
CAS Common Chemistry
Density
1.66 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.15 g/mol | CAS Common Chemistry |
| 144.155 g/mol | RDKit | |
| 143.999348368 g/mol | RDKit | |
| Density | 1.66 g/cm³ | CAS Common Chemistry |
| 1.661 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiobarbituric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=S)NC(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=RVBUGGBMJDPOST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245 °C | CAS Common Chemistry |
| Name | Thiobarbituric acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 0.588 | RDKit |
| Molar Refractivity | 37.342600000000004 | RDKit |
